data_A1IUE
# 
_chem_comp.id                                    A1IUE 
_chem_comp.name                                  "(2~{S})-2-[(5-chloranylpyrimidin-2-yl)-methyl-amino]propan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-16 
_chem_comp.pdbx_modified_date                    2025-11-21 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        201.653 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IUE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9HFF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IUE N1  N1  N  0 1 Y N N N N N 37.242 -10.437 -18.848 0.664  1.304  0.148  N1  A1IUE 1  
A1IUE C4  C1  C  0 1 Y N N N N N 37.529 -10.657 -17.547 -0.093 0.218  0.118  C4  A1IUE 2  
A1IUE C5  C2  C  0 1 Y N N N N N 36.068 -9.847  -19.095 1.982  1.213  0.070  C5  A1IUE 3  
A1IUE C6  C3  C  0 1 Y N N N N N 35.201 -9.509  -18.102 2.568  -0.039 -0.043 C6  A1IUE 4  
A1IUE C7  C4  C  0 1 Y N N N N N 35.566 -9.768  -16.797 1.745  -1.155 -0.072 C7  A1IUE 5  
A1IUE CL  CL1 CL 0 0 N N N N N N 33.767 -8.589  -18.465 4.293  -0.205 -0.148 CL  A1IUE 6  
A1IUE N2  N2  N  0 1 Y N N N N N 36.739 -10.345 -16.495 0.435  -0.993 0.010  N2  A1IUE 7  
A1IUE N   N3  N  0 1 N N N N N N 38.712 -11.312 -17.271 -1.468 0.350  0.201  N   A1IUE 8  
A1IUE C   C5  C  0 1 N N N N N N 39.523 -11.875 -18.343 -2.070 1.680  0.321  C   A1IUE 9  
A1IUE C1  C6  C  0 1 N N S N N N 39.242 -11.432 -15.896 -2.322 -0.840 0.170  C1  A1IUE 10 
A1IUE C2  C7  C  0 1 N N N N N N 39.209 -12.864 -15.407 -3.136 -0.918 1.463  C2  A1IUE 11 
A1IUE C3  C8  C  0 1 N N N N N N 40.636 -10.841 -15.718 -3.272 -0.755 -1.027 C3  A1IUE 12 
A1IUE O   O1  O  0 1 N N N N N N 40.807 -9.588  -16.390 -4.165 0.346  -0.848 O   A1IUE 13 
A1IUE H1  H1  H  0 1 N N N N N N 35.798 -9.631  -20.118 2.594  2.103  0.095  H1  A1IUE 14 
A1IUE H2  H2  H  0 1 N N N N N N 34.890 -9.499  -15.998 2.169  -2.145 -0.160 H2  A1IUE 15 
A1IUE H3  H3  H  0 1 N N N N N N 40.418 -12.351 -17.915 -2.275 2.077  -0.673 H3  A1IUE 16 
A1IUE H4  H4  H  0 1 N N N N N N 38.935 -12.626 -18.891 -3.002 1.608  0.883  H4  A1IUE 17 
A1IUE H5  H5  H  0 1 N N N N N N 39.828 -11.073 -19.032 -1.382 2.345  0.843  H5  A1IUE 18 
A1IUE H6  H6  H  0 1 N N N N N N 38.572 -10.858 -15.239 -1.701 -1.731 0.078  H6  A1IUE 19 
A1IUE H7  H7  H  0 1 N N N N N N 39.610 -12.912 -14.384 -3.772 -1.804 1.439  H7  A1IUE 20 
A1IUE H8  H8  H  0 1 N N N N N N 38.171 -13.229 -15.412 -2.460 -0.979 2.315  H8  A1IUE 21 
A1IUE H9  H9  H  0 1 N N N N N N 39.822 -13.492 -16.071 -3.758 -0.027 1.555  H9  A1IUE 22 
A1IUE H10 H10 H  0 1 N N N N N N 41.372 -11.555 -16.116 -2.694 -0.610 -1.940 H10 A1IUE 23 
A1IUE H11 H11 H  0 1 N N N N N N 40.817 -10.689 -14.644 -3.845 -1.679 -1.102 H11 A1IUE 24 
A1IUE H12 H12 H  0 1 N N N N N N 41.690 -9.268  -16.245 -4.797 0.461  -1.571 H12 A1IUE 25 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IUE C5 N1  DOUB Y N 1  
A1IUE C5 C6  SING Y N 2  
A1IUE N1 C4  SING Y N 3  
A1IUE CL C6  SING N N 4  
A1IUE C  N   SING N N 5  
A1IUE C6 C7  DOUB Y N 6  
A1IUE C4 N   SING N N 7  
A1IUE C4 N2  DOUB Y N 8  
A1IUE N  C1  SING N N 9  
A1IUE C7 N2  SING Y N 10 
A1IUE O  C3  SING N N 11 
A1IUE C1 C3  SING N N 12 
A1IUE C1 C2  SING N N 13 
A1IUE C5 H1  SING N N 14 
A1IUE C7 H2  SING N N 15 
A1IUE C  H3  SING N N 16 
A1IUE C  H4  SING N N 17 
A1IUE C  H5  SING N N 18 
A1IUE C1 H6  SING N N 19 
A1IUE C2 H7  SING N N 20 
A1IUE C2 H8  SING N N 21 
A1IUE C2 H9  SING N N 22 
A1IUE C3 H10 SING N N 23 
A1IUE C3 H11 SING N N 24 
A1IUE O  H12 SING N N 25 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IUE InChI            InChI                1.06  "InChI=1S/C8H12ClN3O/c1-6(5-13)12(2)8-10-3-7(9)4-11-8/h3-4,6,13H,5H2,1-2H3/t6-/m0/s1" 
A1IUE InChIKey         InChI                1.06  JDBRUTDKSYJSEU-LURJTMIESA-N                                                           
A1IUE SMILES_CANONICAL CACTVS               3.385 "C[C@@H](CO)N(C)c1ncc(Cl)cn1"                                                         
A1IUE SMILES           CACTVS               3.385 "C[CH](CO)N(C)c1ncc(Cl)cn1"                                                           
A1IUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CO)N(C)c1ncc(cn1)Cl"                                                         
A1IUE SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CO)N(C)c1ncc(cn1)Cl"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IUE 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-2-[(5-chloranylpyrimidin-2-yl)-methyl-amino]propan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IUE "Create component" 2024-11-16 PDBE 
A1IUE "Initial release"  2025-11-26 RCSB 
# 
